# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/17eab16f-00ee-4f7f-816f-035a36904301/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Ca4Al6O13 / I-43m (217) / materials id 7531](https://mdr.nims.go.jp/datasets/792400a4-b9f1-45bd-afbe-b2673e846457)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  26</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell O Al Ca   1.0     8.7850955699999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7850955699999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7850955699999993 O Al Ca  26  12   8Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.9073656700000000  0.3610976400000000  0.3610976400000000   0.8610976400000000  0.1389023600000000  0.5926343300000000   0.8610976400000000  0.5926343300000000  0.1389023600000000   0.1389023600000000  0.4073656700000000  0.1389023600000000   0.1389023600000000  0.1389023600000000  0.4073656700000000   0.3610976400000000  0.3610976400000000  0.9073656700000000   0.1389023600000000  0.8610976400000000  0.5926343300000000   0.6389023600000000  0.0926343300000000  0.3610976400000000   0.3610976400000000  0.9073656700000000  0.3610976400000000   0.4073656700000000  0.1389023600000000  0.1389023600000000   0.5926343300000000  0.1389023600000000  0.8610976400000000   0.5926343300000000  0.8610976400000000  0.1389023600000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.4073656700000000  0.8610976400000000  0.8610976400000000   0.3610976400000000  0.6389023600000000  0.0926343300000000   0.3610976400000000  0.0926343300000000  0.6389023600000000   0.6389023600000000  0.9073656700000000  0.6389023600000000   0.6389023600000000  0.6389023600000000  0.9073656700000000   0.8610976400000000  0.8610976400000000  0.4073656700000000   0.6389023600000000  0.3610976400000000  0.0926343300000000   0.1389023600000000  0.5926343300000000  0.8610976400000000   0.8610976400000000  0.4073656700000000  0.8610976400000000   0.9073656700000000  0.6389023600000000  0.6389023600000000   0.0926343300000000  0.6389023600000000  0.3610976400000000   0.0926343300000000  0.3610976400000000  0.6389023600000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.1529504000000000  0.1529504000000000  0.1529504000000000   0.3470496000000000  0.6529503999999999  0.3470496000000000   0.3470496000000000  0.3470496000000000  0.6529503999999999   0.1529504000000000  0.8470496000000001  0.8470496000000001   0.6529503999999999  0.6529503999999999  0.6529503999999999   0.8470496000000001  0.1529504000000000  0.8470496000000001   0.8470496000000001  0.8470496000000001  0.1529504000000000   0.6529503999999999  0.3470496000000000  0.3470496000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000